REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bts_1_F DATA FIRST_RESID 505 DATA SEQUENCE TTMDD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 505 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 505 T C 0.000 174.700 174.700 -0.000 0.000 1.109 505 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 505 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 506 T N 0.344 114.898 114.554 -0.000 0.000 3.051 506 T HA 0.382 4.732 4.350 -0.000 0.000 0.269 506 T C 2.353 177.053 174.700 -0.000 0.000 1.127 506 T CA 3.193 65.293 62.100 -0.000 0.000 1.107 506 T CB -0.690 68.178 68.868 -0.000 0.000 0.898 506 T HN 1.580 9.820 8.240 -0.000 0.000 0.517 507 M N 0.881 120.481 119.600 -0.000 0.000 2.562 507 M HA 0.364 4.844 4.480 -0.000 0.000 0.257 507 M C 1.631 177.931 176.300 -0.000 0.000 1.099 507 M CA 1.605 56.905 55.300 -0.000 0.000 1.099 507 M CB -1.667 30.933 32.600 -0.000 0.000 1.427 507 M HN 0.643 8.933 8.290 -0.000 0.000 0.489 508 D N 0.966 121.366 120.400 -0.000 0.000 3.038 508 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 508 D C 0.066 176.366 176.300 -0.000 0.000 1.245 508 D CA 0.701 54.701 54.000 -0.000 0.000 0.871 508 D CB -1.373 39.427 40.800 -0.000 0.000 1.089 508 D HN 0.912 9.282 8.370 -0.000 0.000 0.464 509 D N 0.000 120.400 120.400 -0.000 0.000 0.000 509 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 509 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 509 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 509 D HN 0.000 8.370 8.370 -0.000 0.000 0.000